! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
I   -1.2162079886  -1.8778850754   0.2115001445
O    0.4237579717   0.4484038367  -1.8540678619
N    1.2075848788   1.3015563232   0.1138967002
C   -1.1461734589   1.1458185695  -0.2229935626
C    2.5995999435   1.2264959803  -0.0234538356
C    0.2404580070   0.9203245336  -0.7486087289
C   -1.9576181090   0.0887891096   0.1762517922
C   -1.6580879903   2.4397833570  -0.1950107920
C    3.3586672736   1.6632041102   1.0643393481
C    3.2509738899   0.7446838974  -1.1592901727
C   -3.2603075068   0.3152273759   0.5963640885
C   -2.9621325894   2.6725266206   0.2132083119
C    4.7410358496   1.6179601200   1.0214861966
C    4.6385364260   0.7052100429  -1.1858689258
C   -3.7606769052   1.6097334569   0.6069172817
C    5.3929648759   1.1368988460  -0.1059808303
H    0.8855932483   1.6541271485   1.0039219125
H   -1.0339958268   3.2686171982  -0.5055931700
H    2.8630493886   2.0395797234   1.9518504236
H    2.6969351909   0.4001686819  -2.0167413174
H   -3.8886119852  -0.5050219145   0.9158077444
H   -3.3519941680   3.6814022371   0.2235140088
H    5.3095002783   1.9602230149   1.8764938733
H    5.1305003209   0.3267524002  -2.0726344890
H   -4.7792518229   1.7814593870   0.9289253938
H    6.4736182076   1.0993933846  -0.1411874633
*